UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-chloro-2-[(3,5-dibromo-1H-1,2,4-triazol-1-yl)methyl]-5-(trifluoromethyl)pyridine 3-chloro-2-[(3,5-dibromo-1H-1,2,…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.04 6.68 -5.15 0 4 0 44 420.414 3 ↓

Analogs

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Popular Name: 3-chloro-2-{[5-methyl-3-(trifluoromethyl)-1H-1,2,4-triazol-1-yl]methyl}-5-(trifluoromethyl)pyridine 3-chloro-2-{[5-methyl-3-(trifluo…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.86 6.72 -9.24 0 4 0 44 344.646 4 ↓

Analogs

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Popular Name: 3-chloro-2-[(3-nitro-1H-1,2,4-triazol-1-yl)methyl]-5-(trifluoromethyl)pyridine 3-chloro-2-[(3-nitro-1H-1,2,4-tr…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.06 9.42 -13.58 0 7 0 89 307.619 4 ↓

Analogs

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Popular Name: methyl 1-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl}-1H-1,2,4-triazole-3-carboxylate methyl 1-{[3-chloro-5-(trifluoro…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.71 6.99 -13.49 0 6 0 70 320.658 5 ↓

Analogs

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Popular Name: 5,5-dimethyl-N-[1-(2-pyridylmethyl)-1,2,4-triazol-3-yl]hexanamide 5,5-dimethyl-N-[1-(2-pyridylmeth…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.13 10.62 -17.13 1 6 0 73 301.394 7 ↓

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Popular Name: tert-butyl tert-butyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.82 9.37 -22.34 1 9 0 102 346.391 7 ↓
Mid Mid (pH 6-8) 0.63 7.8 -62.76 0 9 -1 109 345.383 7 ↓

Analogs

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Popular Name: 1-[(6-methoxy-2-pyridyl)methyl]-1,2,4-triazole-3-carbonitrile 1-[(6-methoxy-2-pyridyl)methyl]-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.14 3.69 -14.26 0 6 0 77 215.216 3 ↓

Analogs

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Popular Name: 1-[(6-methoxy-2-pyridyl)methyl]-1,2,4-triazole-3-carbothioamide 1-[(6-methoxy-2-pyridyl)methyl]-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.19 2.81 -19.86 2 6 0 79 249.299 4 ↓

Analogs

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Popular Name: 1-(pyridin-2-ylmethyl)-1H-1,2,4-triazol-3-amine 1-(pyridin-2-ylmethyl)-1H-1,2,4-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.31 5.37 -11.68 2 5 0 70 175.195 2 ↓

Analogs

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Popular Name: 1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-1H-1,2,4-triazol-3-amine 1-[(4-methoxy-3,5-dimethylpyridi…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.89 5.86 -13.6 2 6 0 79 233.275 3 ↓
Lo Low (pH 4.5-6) 0.89 6.43 -38.4 3 6 1 80 234.283 3 ↓

Parameters Provided:

ring.id = 128795
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 128795 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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